Crystallography Open Database

Information card for entry 4133551

Preview

Coordinates	4133551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Br N2 O2
Calculated formula	C14 H15 Br N2 O2
Title of publication	Well-Designed Phosphine-Urea Ligand for Highly Diastereo- and Enantioselective 1,3-Dipolar Cycloaddition of Methacrylonitrile: A Combined Experimental and Theoretical Study.
Authors of publication	Xiong, Yang; Du, Zhuanzhuan; Chen, Haohua; Yang, Zhao; Tan, Qiuyuan; Zhang, Changhui; Zhu, Lei; Lan, Yu; Zhang, Min
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	2
Pages of publication	961 - 971
a	10.3489 ± 0.0003 Å
b	6.3912 ± 0.0003 Å
c	11.1677 ± 0.0004 Å
α	90°
β	94.707 ± 0.003°
γ	90°
Cell volume	736.16 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
243308 (current)	2019-11-26	cif/ Adding structures of 4133551 via cif-deposit CGI script.	4133551.cif